4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one

C28H31N5O2 — CID 25184596

IUPAC4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccccc1N1CCN(CCc2n[nH]c(=O)n2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N5O2/c1-35-25-15-9-8-14-24(25)32-20-18-31(19-21-32)17-16-26-29-30-28(34)33(26)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,27H,16-21H2,1H3,(H,30,34)
InChIKeyUSRGOTLUSFIRII-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.58
Rot. Bonds8

About 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one

4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 25184596) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one
PubChem CID25184596
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccccc1N1CCN(CCc2n[nH]c(=O)n2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N5O2/c1-35-25-15-9-8-14-24(25)32-20-18-31(19-21-32)17-16-26-29-30-28(34)33(26)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,27H,16-21H2,1H3,(H,30,34)
InChIKeyUSRGOTLUSFIRII-UHFFFAOYSA-N
XLogP3.58
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyphenyl)-4-[2-(2H-triazol-4-yl)ethyl]piperazine;hydrochloride
CID 142648010
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropyl]cyclohexan-1-ol
CID 151295162
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 139780418
1-(2-methoxyphenyl)-4-[2-(triazol-2-yl)ethyl]piperazine
CID 155941923
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10547091

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one (CID 25184596) is 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one is COc1ccccc1N1CCN(CCc2n[nH]c(=O)n2C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is USRGOTLUSFIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-35-25-15-9-8-14-24(25)32-20-18-31(19-21-32)17-16-26-29-30-28(34)33(26)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,27H,16-21H2,1H3,(H,30,34).
What are the key properties of 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one?
4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 469.59 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25184596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).